7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C34H19Cl3N4O4S2 — CID 18868001

About 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868001) has the molecular formula C34H19Cl3N4O4S2 and a molecular weight of 718.04 g/mol. Its IUPAC name is 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868001
• Molecular Formula: C34H19Cl3N4O4S2
• Molecular Weight: 718.04 g/mol
• Exact Mass: 715.99
• IUPAC Name: 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: O=C1c2oc3ccc(Cl)cc3c(=O)c2C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1nnc(SCc2cccc(Cl)c2)s1
• InChI: InChI=1S/C34H19Cl3N4O4S2/c35-20-10-8-18(9-11-20)16-40-25-7-2-1-6-24(25)34(31(40)44)27-28(42)23-15-22(37)12-13-26(23)45-29(27)30(43)41(34)32-38-39-33(47-32)46-17-19-4-3-5-21(36)14-19/h1-15H,16-17H2
• InChIKey: JHFHLVBMWQMKNY-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.04
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868001) is 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is O=C1c2oc3ccc(Cl)cc3c(=O)c2C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1nnc(SCc2cccc(Cl)c2)s1.

What is the InChIKey of 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is JHFHLVBMWQMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19Cl3N4O4S2/c35-20-10-8-18(9-11-20)16-40-25-7-2-1-6-24(25)34(31(40)44)27-28(42)23-15-22(37)12-13-26(23)45-29(27)30(43)41(34)32-38-39-33(47-32)46-17-19-4-3-5-21(36)14-19/h1-15H,16-17H2.

What are the key properties of 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 718.04 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1'-[(4-chlorophenyl)methyl]-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).